6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione

C16H19N3O6 — CID 6055769

IUPAC6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione
SMILESCCCOc1ccc(/C=C/C2NC(=O)NC(=O)C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H19N3O6/c1-3-8-25-12-7-5-10(9-13(12)24-2)4-6-11-14(19(22)23)15(20)18-16(21)17-11/h4-7,9,11,14H,3,8H2,1-2H3,(H2,17,18,20,21)/b6-4+
InChIKeyKFSGWTQZCMSFKO-GQCTYLIASA-N
MW349.34 g/mol
LogP1.35
Rot. Bonds7

About 6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione

6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione (PubChem CID 6055769) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione
PubChem CID6055769
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione
SMILESCCCOc1ccc(/C=C/C2NC(=O)NC(=O)C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H19N3O6/c1-3-8-25-12-7-5-10(9-13(12)24-2)4-6-11-14(19(22)23)15(20)18-16(21)17-11/h4-7,9,11,14H,3,8H2,1-2H3,(H2,17,18,20,21)/b6-4+
InChIKeyKFSGWTQZCMSFKO-GQCTYLIASA-N
XLogP1.35
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
The IUPAC name of 6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione (CID 6055769) is 6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione is CCCOc1ccc(/C=C/C2NC(=O)NC(=O)C2[N+](=O)[O-])cc1OC.
What is the InChIKey of 6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
The InChIKey is KFSGWTQZCMSFKO-GQCTYLIASA-N. The full InChI is InChI=1S/C16H19N3O6/c1-3-8-25-12-7-5-10(9-13(12)24-2)4-6-11-14(19(22)23)15(20)18-16(21)17-11/h4-7,9,11,14H,3,8H2,1-2H3,(H2,17,18,20,21)/b6-4+.
What are the key properties of 6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione?
6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione has a molecular weight of 349.34 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione is sourced from PubChem (CID 6055769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).